5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one

C28H26N6O2 — CID 135351041

IUPAC5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cc(-c3cccnc3)c(OC3CCCC3)cc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C28H26N6O2/c35-28-23-14-22(18-5-4-12-29-15-18)25(36-21-6-1-2-7-21)13-19(23)16-33(28)26-9-3-8-24(31-26)27-32-30-17-34(27)20-10-11-20/h3-5,8-9,12-15,17,20-21H,1-2,6-7,10-11,16H2
InChIKeyQXEUJUYSECCFGD-UHFFFAOYSA-N
MW478.56 g/mol
LogP5.22
Rot. Bonds6

About 5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one

5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 135351041) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is 5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one
PubChem CID135351041
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC Name5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cc(-c3cccnc3)c(OC3CCCC3)cc2CN1c1cccc(-c2nncn2C2CC2)n1
InChIInChI=1S/C28H26N6O2/c35-28-23-14-22(18-5-4-12-29-15-18)25(36-21-6-1-2-7-21)13-19(23)16-33(28)26-9-3-8-24(31-26)27-32-30-17-34(27)20-10-11-20/h3-5,8-9,12-15,17,20-21H,1-2,6-7,10-11,16H2
InChIKeyQXEUJUYSECCFGD-UHFFFAOYSA-N
XLogP5.22
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one (CID 135351041) is 5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one is O=C1c2cc(-c3cccnc3)c(OC3CCCC3)cc2CN1c1cccc(-c2nncn2C2CC2)n1.
What is the InChIKey of 5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is QXEUJUYSECCFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c35-28-23-14-22(18-5-4-12-29-15-18)25(36-21-6-1-2-7-21)13-19(23)16-33(28)26-9-3-8-24(31-26)27-32-30-17-34(27)20-10-11-20/h3-5,8-9,12-15,17,20-21H,1-2,6-7,10-11,16H2.
What are the key properties of 5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one?
5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 478.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyloxy-2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-6-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 135351041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).